Molecular Dynamics Simulation of Electron Irradiation-Induced Amortization of the Ordered Compound NiZr

1991 ◽  
Vol 235 ◽  
Author(s):  
R. Devanathan ◽  
N. Q. Lam ◽  
M. J. Sabochick ◽  
P. R. Okamoto ◽  
M. Meshh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Intermetallic Compound ◽  
Elastic Constant ◽  
Elastic Constants ◽  
Electron Irradiation ◽  
Dynamics Simulation ◽  
Embedded Atom ◽  
Average Shear ◽  
Ordered Intermetallic

ABSTRACTWe present the results of a molecular dynamics simulation of the crystalline-to-amorphous transformation in the ordered intermetallic compound NiZr, using embedded-atom potentials. It is found that NiZr can be amorphized by random atom exchanges as well as by the introduction of Frenkel pairs. In both cases, the shear elastic constants C44 and C decreased drastically and eventually became equal. The average shear elastic constant fell to about 40% of its original value. These results are in general agreement with experimental observations.

scholarly journals Numerical calculation of elastic properties of FCC crystals using molecular dynamics simulation

2021 ◽  
Author(s):  
Robert Szydlowski
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Interatomic Potential ◽  
Linear Thermal Expansion ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Potential Models ◽  
Embedded Atom

The elastic constants and the bulk modulus of six FCC monoatomic metals were calculated using molecular dynamics simulation as functions of temperature. In addition, the coefficients of linear thermal expansion were also calculated for all six metals. A fully functional 3D molecular dynamics code capable of simulating single crystals composed of one type of atom was written for this study. Eight different embedded-atom method (EAM) interatomic potential models were used to simulate the properties of the six metals. The elastic constants were calculated using fluctuation formulas which are functions of both potential energy, as well as the momentum of the particles in the system. It was found that the temperature dependence of elastic constants is not well exhibited by all EAM potentials. However, the eight EAM potentials presented in this study show results comparable to the values and trends of experimental data

scholarly journals Numerical calculation of elastic properties of FCC crystals using molecular dynamics simulation

2021 ◽  
Author(s):  
Robert Szydlowski
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Interatomic Potential ◽  
Linear Thermal Expansion ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Potential Models ◽  
Embedded Atom

The elastic constants and the bulk modulus of six FCC monoatomic metals were calculated using molecular dynamics simulation as functions of temperature. In addition, the coefficients of linear thermal expansion were also calculated for all six metals. A fully functional 3D molecular dynamics code capable of simulating single crystals composed of one type of atom was written for this study. Eight different embedded-atom method (EAM) interatomic potential models were used to simulate the properties of the six metals. The elastic constants were calculated using fluctuation formulas which are functions of both potential energy, as well as the momentum of the particles in the system. It was found that the temperature dependence of elastic constants is not well exhibited by all EAM potentials. However, the eight EAM potentials presented in this study show results comparable to the values and trends of experimental data

Molecular Dynamics Simulation of Radiation-Induced Amorphization of the Ordered Compound NiZr2

1992 ◽  
Vol 279 ◽  
Author(s):  
R. Devanathan ◽  
N. Q. Lami ◽  
P. R. Okamoto ◽  
M. Meshii
Keyword(s):  
Molecular Dynamics ◽  
Perfect Crystal ◽  
Dynamics Simulation ◽  
Embedded Atom ◽  
Chemical Disorder ◽  
Average Shear ◽  
Ordered Intermetallic ◽  
Radiation Induced ◽  
Diffraction Patterns ◽  
Dynamics Simulations

ABSTRACTWe have studied the electron irradiation-induced amorphization of the ordered intermetallic compound NizR2 by molecular dynamics simulations in conjunction with embedded-atom potentials. Randomly chosen Frenkel pairs and chemical disorder were introduced into the system in separate processes. In both cases, the energy and volume of the system rose above the corresponding levels of a quenched liquid and the calculated diffraction patterns indicated the occurence of a crystalline-to-amorphous transition. In addition, the average shear elastic constant fell to about 50% of its value in the perfect crystal and the system became elastically isotropie. These results indicate that NiZr2 can be amorphized by chemical disorder as well as Frenkel pairs and are in good agreement with experimental observations.

Molecular Dynamics Simulation of Crack Initiation of Aluminum under Tensile Deformation

2011 ◽  
Vol 378-379 ◽  
pp. 7-10
Author(s):  
Gui Xue Bian ◽  
Yue Liang Chen ◽  
Jian Jun Hu ◽  
Li Xu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Tensile Deformation ◽  
Crack Nucleation ◽  
Tensile Load ◽  
Dynamics Simulation ◽  
Metal Aluminum ◽  
Impurity Metal

Molecular dynamics simulation was used to simulate the tension process of purity and containing impurity metal aluminum. Elastic constants of purity and containing impurity metal aluminum were calculated, and the effects of impurity on the elastic constants were also studied. The results show that O-Al bond and Al-Al bond near oxygen atoms could be the sites of crack nucleation or growth under tensile load, the method can be extended to research mechanical properties of other metals and alloys structures.

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

Molecular Dynamics Simulation of the Solidification of Liquid Nickel Nanowires

2007 ◽  
Vol 121-123 ◽  
pp. 1053-1056
Author(s):  
Guo Rong Zhong ◽  
Qiu Ming Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Face Centered Cubic ◽  
Liquid Nickel ◽  
Cooling Rates ◽  
Final Structure ◽  
Embedded Atom ◽  
Nickel Nanowires ◽  
Face Centered

Molecular dynamics simulation of the solidification behavior of liquid nickel nanowires has been carried out based on the embedded atom potential with different cooling rates. The nanowires constructed with a face-centered cubic structure and a one-dimensional (1D) periodical boundary condition along the wire axis direction. It is found that the final structure of Ni nanowires strongly depend on the cooling rates during solidification from liquid. With decreasing cooling rates the final structure of the nanowires varies from amorphous to crystalline via helical multi-shelled structure.

Molecular Dynamics Simulation of Relaxation and Local Structure Change of a Molten Cu135 Cluster during Rapidly Quenching

2011 ◽  
Vol 694 ◽  
pp. 908-913 ◽  
Author(s):  
S.N Xu ◽  
N. He ◽  
L. Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Local Structure ◽  
Average Energy ◽  
Dynamics Simulation ◽  
Relaxation Processes ◽  
Quenching Temperature ◽  
Embedded Atom ◽  
Structure Changes ◽  
Β Relaxation

Relaxation and local structure changes of a molten Cu135 cluster have been studied by molecular dynamics simulation using embedded atom method when the cluster is rapidly quenched to 700K, 600K, 500K, 400K, 300K, 200K, and 100K. With decreasing quenching temperature, details of energy evolvement and relaxation are analyzed. The simulation results show that the final structures are molten at 700K, like-icosahedral geometry at 600K-200K, non-crystal at 100K. The average energy of atoms is the lowest at 500K, and in the relaxation has abrupt increase at 25,135 and 42ps separately at 400K, 300K, and 200K. The simulation reveals that the quenching temperature has great affect on the relaxation processes of the Cu135 cluster after β relaxation region.

Mass Transfer at Atomic Scale in MD Simulation of Friction Stir Welding

2016 ◽  
Vol 683 ◽  
pp. 626-631 ◽  
Author(s):  
Ivan Konovalenko ◽  
Igor S. Konovalenko ◽  
Andrey Dmitriev ◽  
Serguey Psakhie ◽  
Evgeny A. Kolubaev
Keyword(s):  
Molecular Dynamics ◽  
Mass Transfer ◽  
Friction Stir Welding ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Friction Stir ◽  
Embedded Atom ◽  
Atom Potential

Mass transfer has been studied at atomic scale by molecular dynamics simulation of friction stir welding and vibration-assisted friction stir welding using the modified embedded atom potential. It was shown that increasing the velocity movement and decreasing the angle velocity of the tool reduce the penetration depth of atoms into the opposite crystallite in the connected pair of metals. It was shown also that increasing the amplitude of vibrations applied to the friction stir welding tool results in increasing the interpenetration of atoms belonging to the crystallites joined

Sign in / Sign up

Export Citation Format

Share Document